CID 445114

Phosphoramidon

Structural Information

Molecular Formula
C23H34N3O10P
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OP(=O)(N[C@@H](CC(C)C)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)O)O)O)O)O
InChI
InChI=1S/C23H34N3O10P/c1-11(2)8-16(26-37(33,34)36-23-20(29)19(28)18(27)12(3)35-23)21(30)25-17(22(31)32)9-13-10-24-15-7-5-4-6-14(13)15/h4-7,10-12,16-20,23-24,27-29H,8-9H2,1-3H3,(H,25,30)(H,31,32)(H2,26,33,34)/t12-,16-,17-,18-,19+,20+,23-/m0/s1
InChIKey
ZPHBZEQOLSRPAK-XLCYBJAPSA-N
Compound name
(2S)-2-[[(2S)-2-[[hydroxy-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphosphoryl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

926
References

7652
Patents

543.1982 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.205476 219.6
[M+Na]+ 566.187418 222.9
[M-H]- 542.190924 218.8
[M+NH4]+ 561.232023 221.5
[M+K]+ 582.161358 220.5
[M+H-H2O]+ 526.195460 203.6
[M+HCOO]- 588.196401 223.6
[M+CH3COO]- 602.212051 247.1
[M+Na-2H]- 564.172866 237.1
[M]+ 543.19765142 234.4
[M]- 543.19874858 234.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe